ACCESSION: MSBNK-Keio_Univ-KO001604
RECORD_TITLE: 6-Phospho-D-gluconic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P031

CH$NAME: 6-Phosphogluconate
CH$NAME: 6-Phospho-D-gluconate
CH$NAME: 6-Phospho-D-gluconic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₃O₁₀P
CH$EXACT_MASS: 276.02463
CH$SMILES: OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
CH$IUPAC: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
CH$LINK: CHEBI 16863
CH$LINK: KEGG C00345
CH$LINK: PUBCHEM SID:3638
CH$LINK: INCHIKEY BIRSGZKFKXLSJQ-SQOUGZDYSA-N
CH$LINK: COMPTOX DTXSID00872623

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 275
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9000000000-e1b81e634eb90448b9cd
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  45.000 103960.5 3
  55.200 118812.0 4
  57.200 485149.0 16
  59.300 8128721.0 273
  60.200 34653.5 1
  67.000 24752.5 1
  68.900 128713.0 4
  71.000 1490100.5 50
  73.200 178218.0 6
  75.200 1529704.5 51
  78.400 89109.0 3
  79.000 29717851.5 999
  83.200 69307.0 2
  85.000 391089.5 13
  87.300 158416.0 5
  89.300 74257.5 2
  93.400 2158418.0 73
  94.700 24752.5 1
  97.000 9282187.5 312
  99.000 519802.5 17
  101.200 69307.0 2
  111.400 460396.5 15
  117.000 14851.5 1
  121.400 74257.5 2
  129.100 69307.0 2
//